3-[(3-aminobenzoyl)amino]-4-bromobenzoic acid

C14H11BrN2O3 — CID 107813567

IUPAC3-[(3-aminobenzoyl)amino]-4-bromobenzoic acid
SMILESNc1cccc(C(=O)Nc2cc(C(=O)O)ccc2Br)c1
InChIInChI=1S/C14H11BrN2O3/c15-11-5-4-9(14(19)20)7-12(11)17-13(18)8-2-1-3-10(16)6-8/h1-7H,16H2,(H,17,18)(H,19,20)
InChIKeyXQQPMJWNQQIGAB-UHFFFAOYSA-N
MW335.16 g/mol
LogP2.98
Rot. Bonds3

About 3-[(3-aminobenzoyl)amino]-4-bromobenzoic acid

3-[(3-aminobenzoyl)amino]-4-bromobenzoic acid (PubChem CID 107813567) has the molecular formula C14H11BrN2O3 and a molecular weight of 335.16 g/mol. Its IUPAC name is 3-[(3-aminobenzoyl)amino]-4-bromobenzoic acid.

Molecular Properties

Compound Name3-[(3-aminobenzoyl)amino]-4-bromobenzoic acid
PubChem CID107813567
Molecular FormulaC14H11BrN2O3
Molecular Weight335.16 g/mol
Exact Mass334.00
IUPAC Name3-[(3-aminobenzoyl)amino]-4-bromobenzoic acid
SMILESNc1cccc(C(=O)Nc2cc(C(=O)O)ccc2Br)c1
InChIInChI=1S/C14H11BrN2O3/c15-11-5-4-9(14(19)20)7-12(11)17-13(18)8-2-1-3-10(16)6-8/h1-7H,16H2,(H,17,18)(H,19,20)
InChIKeyXQQPMJWNQQIGAB-UHFFFAOYSA-N
XLogP2.98
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.16
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-amino-N-(2,5-dibromophenyl)benzamide
CID 43714178
4-bromo-3-[(3-hydroxybenzoyl)amino]benzoic acid
CID 107812487
4-bromo-3-[[4-[(2-bromo-5-carboxyphenyl)carbamoyl]benzoyl]amino]benzoic acid
CID 102504163
3-amino-N-(2-bromo-5-methylphenyl)benzamide
CID 82761550
N-(5-amino-2-bromophenyl)benzamide
CID 833748
4-bromo-3-[(4-chlorobenzoyl)amino]benzoic acid
CID 107812538
3-amino(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylic acid
CID 76973010
4-bromo-3-[(3,5-dichlorobenzoyl)amino]benzoic acid
CID 107812540
3-amino-N-(5-bromo-2,4-difluorophenyl)benzamide
CID 102852339
3-aminobenzoic acid;azane
CID 159954068
3-[(3-bromobenzoyl)amino]-4-fluorobenzoic acid
CID 60748935
4-bromo-3-[(2-hydroxy-3-methylbenzoyl)amino]benzoic acid
CID 107812589

Frequently Asked Questions

What is the IUPAC name of 3-[(3-aminobenzoyl)amino]-4-bromobenzoic acid?
The IUPAC name of 3-[(3-aminobenzoyl)amino]-4-bromobenzoic acid (CID 107813567) is 3-[(3-aminobenzoyl)amino]-4-bromobenzoic acid.
What is the SMILES notation for 3-[(3-aminobenzoyl)amino]-4-bromobenzoic acid?
The canonical SMILES for 3-[(3-aminobenzoyl)amino]-4-bromobenzoic acid is Nc1cccc(C(=O)Nc2cc(C(=O)O)ccc2Br)c1.
What is the InChIKey of 3-[(3-aminobenzoyl)amino]-4-bromobenzoic acid?
The InChIKey is XQQPMJWNQQIGAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN2O3/c15-11-5-4-9(14(19)20)7-12(11)17-13(18)8-2-1-3-10(16)6-8/h1-7H,16H2,(H,17,18)(H,19,20).
What are the key properties of 3-[(3-aminobenzoyl)amino]-4-bromobenzoic acid?
3-[(3-aminobenzoyl)amino]-4-bromobenzoic acid has a molecular weight of 335.16 g/mol, XLogP of 2.98, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-aminobenzoyl)amino]-4-bromobenzoic acid is sourced from PubChem (CID 107813567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).